Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF3 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0238,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6893,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.6069,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6615;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7298,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211482/Gau-21864.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211482/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.988 0.962 1.87 1.8376 1.7185 0.9621 0.9744 1.8756 0.9814 1.744 0.9747 0.9762 1.868 0.975 0.9751 1.7403 1.8749 1.846 0.9781 1.6888 1.7985 0.986 0.9624 1.772 0.9621 0.9919 1.6818 0.9917 0.9624 0.9753 0.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 1 5 5 14 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 9 14 23 23 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 106.0846 98.6091 110.4448 121.4293 123.3512 94.1784 163.7709 98.2271 102.7222 103.0848 162.4714 103.1264 98.2923 97.4971 164.3692 163.4607 103.5084 98.9754 101.9277 126.2244 125.4528 105.9996 96.5791 98.0231 98.3557 104.372 98.4749 100.8734 95.6525 120.8047 97.682 122.9201 110.9355 106.0619 108.9358 112.1146 114.8901 98.5016 115.4178 105.7748 99.2447 105.5251 104.616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 17 7 13 9 19 13 1 17 1 17 7 13 9 19 13 1 17 2 6 11 14 16 21 23 26 27 2 6 11 14 16 21 23 26 27 7 22 22 19 15 25 22 25 25 7 22 22 19 15 25 22 25 25 6 1 5 2 2 7 1 5 2 6 1 5 2 2 7 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0324 169.3416 169.518 172.7257 174.1022 174.4089 169.8909 175.4748 187.4 179.3758 175.571 184.0767 186.1983 183.6933 177.6604 176.6699 181.4301 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 12 12 26 26 2 3 26 2 2 3 3 12 12 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 5 5 5 23 23 23 5 5 5 14 14 14 18 18 18 27 27 27 2 11 7 7 7 12 16 10 16 9 9 9 6 6 18 18 10 10 14 14 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 7 8 8 8 9 9 9 9 10 10 10 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 12 12 12 25 25 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 8 8 15 15 15 10 10 12 12 19 19 19 25 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 9 9 9 21 27 21 27 21 27 14 23 4 8 16 6 23 24 6 23 24 4 5 8 4 5 8 10 20 21 10 20 21 6 11 24 6 11 24 11 23 24 11 23 24 15 15 4 5 16 19 19 1 1 14 20 21 21 26 21 26 26 27 26 27 26 27 120.7798 -134.4362 -4.9013 99.8828 -100.8718 3.9122 -55.7836 -170.6759 55.6416 77.2353 -29.581 -154.2121 98.9715 -22.2796 -129.0959 -48.2274 56.4358 166.9039 -49.1693 50.2689 31.9403 -83.5324 165.8206 131.5463 16.0737 -94.5734 -128.8851 3.1301 100.0565 127.2473 -100.7375 -3.8111 1.4775 -130.4634 100.4449 -98.9295 129.1296 0.0379 -129.5824 -16.76 102.1178 -24.229 88.5935 -152.5288 45.2361 151.9736 -86.0818 -57.2311 49.5065 171.451 57.0782 -48.1137 -176.7102 38.96 -60.1857 40.4734 -59.2783 -43.4786 56.8945 59.5546 -166.4309 -52.5108 -44.9147 58.0919 -151.0086 -48.002 20.2845 127.6479 -77.0754 30.288 144.9436 -107.6929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 615.6119745392 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00169 0.00381 0.00448 0.00486 0.00576 0.00649 0.00737 0.00857 0.00963 0.01066 0.01527 0.01598 0.02014 0.02284 0.02486 0.02854 0.03406 0.03485 0.03807 0.04048 0.04163 0.04218 0.04443 0.04528 0.04719 0.04870 0.05029 0.05181 0.05271 0.05366 0.05449 0.05595 0.05784 0.05840 0.05951 0.06160 0.06547 0.06644 0.06743 0.06785 0.06939 0.06991 0.07152 0.07357 0.07576 0.07716 0.08042 0.08337 0.08511 0.09312 0.10446 0.10730 0.11655 0.11948 0.12641 0.15736 0.39699 0.41116 0.41856 0.46064 0.47770 0.47786 0.48511 0.49074 0.49344 0.49755 0.51128 0.51266 0.53799 0.54953 0.54995 0.55037 0.55052 0.59582 -2.31169538e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.86851 1.82336 3.50521 3.45143 3.30860 1.82293 1.84789 3.51330 1.85871 3.34662 1.84887 1.85004 3.48509 1.84899 1.84889 3.33996 3.51168 3.48516 1.85230 3.27356 3.42733 1.86599 1.82364 3.40284 1.82309 1.87222 3.26489 1.87263 1.82407 1.85064 1.85564 1.85619 1.74094 1.88740 2.19932 2.13667 1.59326 2.90926 1.71450 1.84244 1.81265 2.90349 1.80765 1.75474 1.71167 2.89757 2.89025 1.81274 1.76770 1.83628 2.20889 2.25431 1.86292 1.57086 1.69631 1.76297 1.83583 1.73537 1.91238 1.59998 2.17352 1.68717 2.18127 1.89575 1.85847 1.92747 1.91831 2.03380 1.64797 2.04080 1.85026 1.75360 1.85149 1.83479 3.11611 3.04409 2.96187 2.99174 2.96166 2.98995 3.01065 3.01544 3.12815 3.30147 3.05911 3.07042 3.19502 3.30596 3.21047 3.09506 3.07234 3.21745 2.17743 -2.25740 -0.12080 1.72756 -1.73788 0.11047 -0.81018 -2.87939 1.08617 1.38608 -0.50689 -2.70612 1.68409 -0.35587 -2.24885 -0.77725 1.12435 2.84969 -0.95794 0.80658 0.48080 -1.46832 2.91432 2.23227 0.28314 -1.61740 -2.19744 0.10737 1.67978 2.26300 -1.71538 -0.14297 0.04077 -2.31332 1.72765 -1.77316 2.15594 -0.08628 -2.24483 -0.29528 1.77528 -0.37948 1.57007 -2.64255 1.11997 2.89070 -1.28641 -0.84212 0.92860 3.03468 0.80035 -1.09084 -2.94190 0.89432 -0.80438 0.58306 -1.18076 -0.88195 0.91505 1.10785 -2.80613 -0.79395 -0.96371 0.86901 -2.88077 -1.04806 0.34060 2.22777 -1.26787 0.61930 2.58373 -1.81229 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00069 0.00001 -0.00054 -0.00001 -0.00002 -0.00012 -0.00005 0.00010 0.00004 -0.00004 -0.00073 -0.00010 0.00004 -0.00066 0.00063 0.00031 -0.00004 0.00005 0.00055 0.00005 -0.00002 0.00001 -0.00003 -0.00013 0.00053 -0.00006 -0.00002 -0.00001 -0.00003 0.00004 0.00060 -0.00006 0.00005 -0.00029 -0.00020 -0.00000 0.00035 -0.00007 0.00017 -0.00022 0.00020 -0.00018 -0.00017 -0.00003 -0.00012 0.00003 0.00043 -0.00053 -0.00020 0.00024 0.00001 -0.00039 0.00021 0.00023 0.00003 -0.00007 -0.00035 -0.00012 0.00021 0.00049 -0.00024 -0.00044 0.00019 -0.00007 0.00016 -0.00009 -0.00017 0.00008 0.00010 -0.00026 -0.00033 0.00005 0.00026 0.00000 0.00016 0.00038 0.00014 -0.00030 -0.00033 0.00060 0.00014 0.00061 0.00005 0.00000 0.00032 -0.00018 0.00103 -0.00040 0.00048 -0.00012 0.00025 0.00047 -0.00005 0.00017 0.00010 0.00031 0.00019 -0.00044 0.00014 0.00005 0.00036 -0.00038 -0.00008 -0.00059 -0.00029 0.00158 0.00116 -0.00133 -0.00161 -0.00142 -0.00035 -0.00047 -0.00054 0.00008 -0.00004 -0.00011 0.00036 0.00026 -0.00010 0.00020 0.00010 -0.00026 -0.00007 0.00004 0.00041 -0.00048 -0.00037 -0.00000 0.00053 0.00031 0.00023 0.00052 0.00030 0.00022 -0.00035 -0.00050 -0.00027 0.00005 -0.00009 0.00013 -0.00156 -0.00164 0.00141 0.00199 0.00185 -0.00082 -0.00064 0.00015 -0.00005 0.00039 0.00008 0.00082 -0.00000 -0.00035 0.00008 -0.00026 0.00012 -0.00002 0.00030 0.00016 0.00043 0.00029 -0.00000 0.00000 -0.00001 -0.00020 0.00007 0.00000 0.00002 -0.00015 0.00006 -0.00057 -0.00001 0.00002 0.00009 0.00005 -0.00000 0.00010 -0.00025 -0.00022 0.00002 -0.00008 -0.00024 -0.00000 0.00001 -0.00037 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00004 0.00010 -0.00000 -0.00019 -0.00017 0.00028 -0.00004 0.00006 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0.00030 0.00048 0.00044 0.00012 0.00009 0.00009 0.00005 0.00016 0.00012 0.00002 -0.00001 -0.00069 -0.00020 -0.00047 -0.00001 -0.00000 -0.00028 0.00002 -0.00047 0.00004 -0.00002 -0.00064 -0.00005 0.00004 -0.00056 0.00038 0.00010 -0.00002 -0.00003 0.00031 0.00005 -0.00001 -0.00035 -0.00002 -0.00010 0.00054 -0.00003 -0.00001 0.00001 0.00001 0.00007 0.00070 -0.00006 -0.00014 -0.00046 0.00008 -0.00004 0.00041 -0.00013 0.00012 -0.00027 0.00000 -0.00012 -0.00019 -0.00002 -0.00004 0.00002 0.00030 -0.00055 -0.00029 0.00015 0.00003 -0.00034 0.00028 0.00033 -0.00004 -0.00001 -0.00053 -0.00012 0.00026 0.00030 -0.00025 -0.00023 0.00012 -0.00004 0.00037 -0.00019 -0.00019 0.00006 0.00006 -0.00026 -0.00035 0.00000 0.00028 -0.00001 0.00014 0.00035 0.00004 -0.00007 -0.00023 0.00030 -0.00007 0.00075 0.00014 -0.00007 0.00015 -0.00006 0.00063 -0.00025 0.00013 -0.00028 0.00009 0.00024 -0.00004 0.00012 -0.00019 -0.00004 0.00021 -0.00044 0.00022 0.00029 0.00069 -0.00010 0.00030 -0.00050 -0.00010 0.00180 0.00131 -0.00138 -0.00182 -0.00153 -0.00022 -0.00055 -0.00055 0.00024 -0.00009 -0.00009 0.00025 0.00010 -0.00022 0.00029 0.00014 -0.00018 -0.00021 -0.00023 0.00007 -0.00048 -0.00050 -0.00019 0.00048 0.00034 0.00027 0.00043 0.00028 0.00021 -0.00081 -0.00088 -0.00060 -0.00020 -0.00027 0.00000 -0.00172 -0.00174 0.00136 0.00211 0.00188 -0.00065 -0.00041 0.00011 -0.00007 0.00034 0.00005 0.00056 0.00034 -0.00004 0.00056 0.00018 0.00024 0.00007 0.00039 0.00022 0.00059 0.00042 1.86854 1.82335 3.50451 3.45123 3.30813 1.82292 1.84789 3.51303 1.85873 3.34615 1.84891 1.85002 3.48444 1.84893 1.84893 3.33939 3.51206 3.48525 1.85228 3.27353 3.42764 1.86604 1.82364 3.40248 1.82307 1.87212 3.26543 1.87260 1.82405 1.85065 1.85565 1.85627 1.74163 1.88734 2.19918 2.13621 1.59334 2.90922 1.71491 1.84232 1.81277 2.90322 1.80766 1.75462 1.71148 2.89755 2.89022 1.81276 1.76800 1.83573 2.20859 2.25447 1.86296 1.57052 1.69660 1.76330 1.83579 1.73535 1.91184 1.59985 2.17378 1.68747 2.18101 1.89552 1.85859 1.92743 1.91867 2.03361 1.64778 2.04086 1.85032 1.75333 1.85114 1.83480 3.11639 3.04409 2.96201 2.99208 2.96170 2.98989 3.01042 3.01574 3.12808 3.30222 3.05925 3.07035 3.19517 3.30590 3.21110 3.09480 3.07246 3.21717 2.17752 -2.25715 -0.12084 1.72767 -1.73808 0.11043 -0.80997 -2.87983 1.08639 1.38637 -0.50620 -2.70623 1.68438 -0.35637 -2.24894 -0.77546 1.12566 2.84831 -0.95976 0.80505 0.48058 -1.46887 2.91378 2.23250 0.28305 -1.61749 -2.19718 0.10746 1.67956 2.26329 -1.71524 -0.14314 0.04056 -2.31355 1.72772 -1.77364 2.15544 -0.08647 -2.24435 -0.29494 1.77555 -0.37905 1.57036 -2.64233 1.11916 2.88982 -1.28702 -0.84233 0.92833 3.03468 0.79863 -1.09258 -2.94054 0.89643 -0.80249 0.58241 -1.18117 -0.88184 0.91497 1.10818 -2.80608 -0.79338 -0.96337 0.86897 -2.88021 -1.04787 0.34084 2.22784 -1.26748 0.61952 2.58432 -1.81187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001698 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.9888 0.9649 1.8549 1.8264 1.7508 0.9647 0.9779 1.8592 0.9836 1.771 0.9784 0.979 1.8442 0.9784 0.9784 1.7674 1.8583 1.8443 0.9802 1.7323 1.8137 0.9874 0.965 1.8007 0.9647 0.9907 1.7277 0.991 0.9653 0.9793 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 1 5 5 14 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 9 14 23 23 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 106.3521 99.7483 108.1398 126.012 122.4221 91.2868 166.6882 98.2337 105.5642 103.8573 166.3578 103.5708 100.5392 98.0715 166.0185 165.5993 103.8625 101.2819 105.2112 126.5599 129.1627 106.7375 90.0036 97.1917 101.0105 105.1851 99.4292 109.5711 91.6719 124.5335 96.6676 124.9773 108.6184 106.4822 110.4361 109.9109 116.5281 94.4215 116.9291 106.0123 100.4737 106.0826 105.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 17 7 13 9 19 13 1 17 1 17 7 13 9 19 13 1 2 6 11 14 16 21 23 26 27 2 6 11 14 16 21 23 26 7 22 22 19 15 25 22 25 25 7 22 22 19 15 25 22 25 6 1 5 2 2 7 1 5 2 6 1 5 2 2 7 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4137 169.7027 171.4139 169.6909 171.3118 172.4977 172.772 179.2297 189.1602 175.2742 175.9221 183.0613 189.4177 183.9461 177.3336 176.0319 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 12 12 26 26 2 3 26 2 2 3 3 12 12 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 5 5 5 23 23 23 5 5 5 14 14 14 18 18 18 27 27 27 2 11 7 7 7 12 16 10 16 9 9 9 6 6 18 18 10 10 14 14 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 7 8 8 8 9 9 9 9 10 10 10 17 17 17 17 19 19 19 19 19 7 7 7 7 7 7 12 12 12 25 25 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 8 8 15 15 15 10 10 12 12 19 19 19 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 9 9 9 21 27 21 27 21 27 14 23 4 8 16 6 23 24 6 23 24 4 5 8 4 5 8 10 20 21 10 20 21 6 11 24 6 11 24 11 23 24 11 23 24 15 15 4 5 16 19 19 1 1 14 20 21 21 26 21 26 26 27 26 27 26 124.7578 -129.3393 -6.9212 98.9817 -99.5734 6.3296 -46.42 -164.9768 62.233 79.4168 -29.0427 -155.0495 96.491 -20.3899 -128.8495 -44.5332 64.4206 163.2753 -54.886 46.2134 27.548 -84.1287 166.9784 127.8994 16.2227 -92.6702 -125.9039 6.1518 96.2442 129.6603 -98.2839 -8.1915 2.336 -132.5433 98.9871 -101.5946 123.526 -4.9436 -128.6196 -16.9185 101.7161 -21.7426 89.9585 -151.4069 64.1696 165.6248 -73.706 -48.2501 53.2051 173.8743 45.8565 -62.5004 -168.5582 51.2406 -46.0874 33.407 -67.6526 -50.532 52.4283 63.4749 -160.7794 -45.4898 -55.2163 49.7907 -165.0561 -60.0491 19.5148 127.6417 -72.6434 35.4835 148.0368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0264098343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0239,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6892,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.607,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6616;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7297,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; 0.000000 0.987999 0.000000 0.961950 1.558243 0.000000 4.636926 4.123754 5.253447 0.000000 4.432113 3.950649 5.324567 2.564394 0.000000 4.138667 3.794844 4.823450 6.110438 4.186587 0.000000 2.701592 1.718547 3.160839 3.524033 3.432391 3.769262 0.000000 2.963872 2.093503 3.526964 2.549491 2.794673 4.249618 0.974664 0.000000 2.818460 3.073194 3.483175 3.205181 3.414468 5.473431 3.937786 3.407599 0.000000 3.063718 3.339548 3.864858 3.601071 3.098511 5.003030 4.187067 3.715307 0.974964 0.000000 3.061627 2.155299 3.661962 3.874602 3.104964 2.922159 0.976209 1.527668 4.254167 4.283651 0.000000 1.869992 2.241906 2.509625 3.581280 3.714782 5.032528 3.399184 3.076593 0.975111 1.527482 3.781311 0.000000 4.747856 4.331496 5.682908 3.537021 0.974389 3.712737 3.916715 3.465364 3.931904 3.400558 3.378182 4.189402 0.000000 4.364499 4.146082 5.324449 3.858256 1.533448 3.632435 4.134690 3.734745 3.426581 2.722863 3.655152 3.705757 0.978145 0.000000 3.877291 3.343722 4.582268 0.962072 1.875593 5.170893 2.812785 1.868018 2.717676 2.986301 3.060811 2.970705 2.824313 3.088279 0.000000 3.350498 3.051748 4.067874 1.555849 2.237462 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0.6458911 0.5850052 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 3.97474387e-01 7.51313015e-01 8.02609772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001073103 0.001069018 -0.002795878 -0.000092791 -0.000895970 0.001184286 0.002158422 0.001514831 0.001295215 -0.002388464 0.000557881 0.001561895 -0.000768821 0.001779912 0.002850800 -0.002686679 -0.000528850 0.001901496 0.001741635 0.000182816 0.002002449 -0.003196595 0.000902053 -0.000409572 -0.001871682 0.001841493 0.001001908 -0.000112509 -0.001779517 -0.003103420 0.000214384 -0.002715637 -0.002057639 0.003185466 -0.000543865 0.000820615 -0.001353228 -0.002382655 -0.000999033 0.001027910 0.002227654 -0.001744553 0.000931591 -0.002747217 0.000252752 0.000294763 0.001937636 -0.000750244 0.000877521 0.000133700 -0.003184161 0.003088395 -0.000651824 0.001316322 -0.001942390 0.000098841 0.001551996 -0.000837256 0.000653355 -0.002671466 0.000725024 0.000045771 -0.000289012 0.002068847 0.000938838 0.000732695 -0.000713017 0.000143228 -0.000287337 -0.000379091 -0.002881522 0.000879823 0.000862665 0.001524146 -0.002585369 -0.000240127 0.001376390 0.003453753 0.000479132 -0.001800506 0.000071681 0.003453753 0.001666475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330718116505 -688.330719159926 -0.000001043421 -688.330719155951 0.000000003975 -688.330719175293 -0.000000019342 -688.330719175738 -0.000000000445 -688.330719175728 0.000000000010 -688.330719176 6 6.859663520054e+02 -2.851152576881e+03 8.650347800488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8659.100S Sat Oct 1 08:49:36 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.775502 0.416478 0.342980 0.349356 0.360480 0.418257 -0.725352 0.365850 -0.704172 0.357087 0.378411 0.365877 -0.715353 0.386075 -0.778898 0.406380 -0.734410 0.310580 -0.781316 0.344814 0.412931 -0.769911 0.414496 0.337766 -0.774460 0.377583 0.413972 0.00000 -19.12902 -19.12804 -19.12765 -19.12640 -19.12247 -19.11551 -19.11535 -19.11522 -19.11222 -1.02830 -1.02035 -1.01712 -1.01642 -1.00937 -1.00141 -0.99965 -0.99431 -0.98980 -0.54289 -0.53877 -0.53837 -0.53748 -0.53142 -0.52451 -0.52240 -0.52148 -0.51988 -0.44429 -0.42847 -0.41723 -0.40966 -0.40529 -0.38965 -0.38704 -0.38408 -0.36480 -0.32884 -0.32743 -0.32661 -0.32608 -0.32036 -0.31890 -0.31790 -0.31697 -0.31599 0.00501 0.04086 0.04833 0.05072 0.07224 0.09148 0.09451 0.10114 0.10577 0.11616 0.12291 0.13200 0.13917 0.14234 0.15190 0.15520 0.15736 0.16998 0.17277 0.18369 0.19000 0.20513 0.20726 0.20995 0.21173 0.21799 0.22853 0.23200 0.23817 0.24017 0.25366 0.25709 0.25920 0.26336 0.26948 0.27174 0.27620 0.28108 0.28941 0.29108 0.29405 0.29927 0.30040 0.30323 0.32637 0.34679 0.36720 0.42839 0.44552 0.45822 0.46010 0.47116 0.48677 0.49184 0.51346 0.53011 0.53156 0.54754 0.56128 0.56457 0.57593 0.58217 0.59077 0.60480 0.61064 0.62093 0.62780 0.64256 0.65335 0.66861 0.67619 0.67725 0.93735 0.93883 0.94990 0.96804 0.97896 0.98539 1.00078 1.00437 1.00575 1.01704 1.03176 1.03573 1.04583 1.04707 1.05838 1.06857 1.07558 1.07933 1.08134 1.09323 1.09746 1.11032 1.12010 1.12357 1.12947 1.14184 1.17147 1.22090 1.23293 1.24812 1.27998 1.28716 1.28919 1.30017 1.30729 1.31283 1.32839 1.33260 1.35595 1.36284 1.37245 1.38687 1.39671 1.41527 1.42782 1.44556 1.46031 1.47570 1.49320 1.49833 1.50668 1.53384 1.55408 1.56351 1.58222 1.59087 1.59883 1.62391 1.63778 1.64884 1.68905 1.69625 1.71043 1.72776 1.74260 1.75902 1.77489 1.79279 1.80912 1.81663 1.83731 1.84726 2.02285 2.04083 2.05207 2.05305 2.05772 2.18692 2.20856 2.24397 2.27553 2.30339 2.34637 2.34861 2.35650 2.37144 2.39836 2.41584 2.43066 2.46668 2.52620 2.54674 2.55125 2.57564 2.61381 2.67676 2.68305 2.69017 2.71130 2.72360 2.73997 2.76422 2.77495 2.80191 2.81797 2.83965 2.85110 2.86895 3.07060 3.07849 3.08182 3.08950 3.09632 3.10061 3.10708 3.11493 3.11764 3.12791 3.14351 3.16063 3.16268 3.16542 3.16850 3.18463 3.19027 3.20960 3.29797 3.30102 3.30656 3.32526 3.32851 3.34653 3.35736 3.37067 3.39837 3.67069 3.69793 3.69971 3.70753 3.72379 3.73526 3.75073 3.75787 3.76278 3.90485 3.91596 3.92003 3.92689 3.93515 3.93606 3.94280 3.95151 3.96061 5.00155 5.01257 5.01859 5.02179 5.03054 5.03789 5.04768 5.06524 5.07182 5.37243 5.38753 5.42262 5.43593 5.43984 5.46571 5.48021 5.48679 5.50639 5.65149 5.66015 5.67124 5.67745 5.67924 5.69326 5.71582 5.75356 5.76320 49.87929 49.91272 49.92051 49.92315 49.92425 49.93146 49.93652 49.95191 49.97647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.768422 0.406081 0.349667 0.359445 0.367024 0.417134 -0.737728 0.373495 -0.717026 0.363660 0.377997 0.368225 -0.737211 0.391777 -0.778578 0.399747 -0.748568 0.319448 -0.774506 0.352685 0.401644 -0.754082 0.410533 0.338613 -0.773909 0.381604 0.411250 0.00000 1.15696873e-01 9.66691999e-01 6.33228144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2941 2.4571 1.6095 2.9520 -59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670 0.3218 -2.1808 1.8590 -2.5149 -5.7551 0.3670 26.2607 41.3959 21.3560 -11.7210 59.0944 24.5007 -7.5183 -54.7698 -19.9651 -5.2100 -1092.6603 -811.4177 -589.8795 80.8091 -129.2923 -68.3993 5.3211 9.2919 2.6882 -347.9543 -300.7130 -233.9995 -1.2325 10.0756 -21.2547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.3307192 6.695E-9 2.135E-5 3.322682,-0.4308191,-2.891863,-1.9727114,2.9137523,-1.4144215 C01 [X(H18O9)] 0.0038794 -0.5215235 1.0377164 -0.000052795 -0.000011842 -0.000001791 0.000024560 -0.000017118 -0.000000493 0.000004584 0.000009352 -0.000010924 -0.000003711 -0.000005737 -0.000005183 0.000017128 -0.000022912 0.000040196 -0.000039747 -0.000030370 0.000054961 0.000003088 0.000031528 0.000004165 -0.000029300 -0.000042310 0.000001839 -0.000036295 0.000030506 0.000015622 0.000044686 -0.000013835 -0.000006332 -0.000006389 -0.000006697 -0.000012043 0.000019085 -0.000021455 -0.000001205 -0.000025364 0.000016085 -0.000021871 0.000012412 0.000009618 -0.000000537 0.000021865 0.000024682 -0.000017811 -0.000003920 0.000014126 -0.000001731 0.000004195 0.000031354 -0.000034876 0.000000440 0.000003153 0.000014249 -0.000014488 -0.000003728 -0.000009857 0.000011276 -0.000007632 -0.000002073 -0.000007867 0.000012374 0.000004280 0.000036786 0.000024752 -0.000037306 -0.000020731 0.000007111 0.000012325 0.000000195 -0.000006360 -0.000007886 0.000019656 0.000026908 -0.000010435 0.000017071 -0.000002143 0.000029652 0.000003582 -0.000049410 0.000005064 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF3 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; Optimization 9Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.9888 0.9649 1.8549 1.8264 1.7508 0.9647 0.9779 1.8592 0.9836 1.771 0.9784 0.979 1.8442 0.9784 0.9784 1.7674 1.8583 1.8443 0.9802 1.7323 1.8137 0.9874 0.965 1.8007 0.9647 0.9907 1.7277 0.991 0.9653 0.9793 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 1 5 5 14 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 9 14 23 23 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 106.3521 99.7483 108.1398 126.012 122.4221 91.2868 166.6882 98.2337 105.5642 103.8573 166.3578 103.5708 100.5392 98.0715 166.0185 165.5993 103.8625 101.2819 105.2112 126.5599 129.1627 106.7375 90.0036 97.1917 101.0105 105.1851 99.4292 109.5711 91.6719 124.5335 96.6676 124.9773 108.6184 106.4822 110.4361 109.9109 116.5281 94.4215 116.9291 106.0123 100.4737 106.0826 105.126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 17 7 13 9 19 13 1 17 1 17 7 13 9 19 13 1 17 2 6 11 14 16 21 23 26 27 2 6 11 14 16 21 23 26 27 7 22 22 19 15 25 22 25 25 7 22 22 19 15 25 22 25 25 6 1 5 2 2 7 1 5 2 6 1 5 2 2 7 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4137 169.7027 171.4139 169.6909 171.3118 172.4977 172.772 179.2297 189.1602 175.2742 175.9221 183.0613 189.4177 183.9461 177.3336 176.0319 184.3461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 12 12 26 26 2 3 26 2 2 3 3 12 12 15 15 13 13 13 2 2 2 8 8 8 10 10 10 12 12 12 5 5 5 23 23 23 5 5 5 14 14 14 18 18 18 27 27 27 2 11 7 7 7 12 16 10 16 9 9 9 6 6 18 18 10 10 14 14 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 7 8 8 8 9 9 9 9 10 10 10 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 12 12 12 25 25 25 25 25 25 13 13 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 8 8 15 15 15 10 10 12 12 19 19 19 25 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 9 9 9 21 27 21 27 21 27 14 23 4 8 16 6 23 24 6 23 24 4 5 8 4 5 8 10 20 21 10 20 21 6 11 24 6 11 24 11 23 24 11 23 24 15 15 4 5 16 19 19 1 1 14 20 21 21 26 21 26 26 27 26 27 26 27 124.7578 -129.3393 -6.9212 98.9817 -99.5734 6.3296 -46.42 -164.9768 62.233 79.4168 -29.0427 -155.0495 96.491 -20.3899 -128.8495 -44.5332 64.4206 163.2753 -54.886 46.2134 27.548 -84.1287 166.9784 127.8994 16.2227 -92.6702 -125.9039 6.1518 96.2442 129.6603 -98.2839 -8.1915 2.336 -132.5433 98.9871 -101.5946 123.526 -4.9436 -128.6196 -16.9185 101.7161 -21.7426 89.9585 -151.4069 64.1696 165.6248 -73.706 -48.2501 53.2051 173.8743 45.8565 -62.5004 -168.5582 51.2406 -46.0874 33.407 -67.6526 -50.532 52.4283 63.4749 -160.7794 -45.4898 -55.2163 49.7907 -165.0561 -60.0491 19.5148 127.6417 -72.6434 35.4835 148.0368 -103.8363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00022 0.00026 0.00030 0.00059 0.00097 0.00120 0.00125 0.00151 0.00182 0.00231 0.00256 0.00336 0.00405 0.00423 0.00426 0.00523 0.00532 0.00551 0.00599 0.00628 0.00721 0.00768 0.00809 0.00846 0.00888 0.01002 0.01029 0.01051 0.01093 0.01146 0.01214 0.01250 0.01297 0.01329 0.01366 0.01404 0.01428 0.01466 0.01506 0.01576 0.01619 0.01729 0.01792 0.01892 0.01900 0.01941 0.02003 0.03637 0.03824 0.04118 0.04342 0.04521 0.05032 0.05148 0.05585 0.06268 0.33486 0.34628 0.36213 0.40645 0.42428 0.42654 0.43423 0.44059 0.44366 0.45374 0.46055 0.46667 0.47550 0.52670 0.52679 0.52717 0.52821 0.52871 Angle between quadratic step and forces= 70.53 degrees. 1 2 3 0.00181471 0.00000437 0.00000000 0.00001072 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.86851 1.82336 3.50521 3.45143 3.30860 1.82293 1.84789 3.51330 1.85871 3.34662 1.84887 1.85004 3.48509 1.84899 1.84889 3.33996 3.51168 3.48516 1.85230 3.27356 3.42733 1.86599 1.82364 3.40284 1.82309 1.87222 3.26489 1.87263 1.82407 1.85064 1.85564 1.85619 1.74094 1.88740 2.19932 2.13667 1.59326 2.90926 1.71450 1.84244 1.81265 2.90349 1.80765 1.75474 1.71167 2.89757 2.89025 1.81274 1.76770 1.83628 2.20889 2.25431 1.86292 1.57086 1.69631 1.76297 1.83583 1.73537 1.91238 1.59998 2.17352 1.68717 2.18127 1.89575 1.85847 1.92747 1.91831 2.03380 1.64797 2.04080 1.85026 1.75360 1.85149 1.83479 3.11611 3.04409 2.96187 2.99174 2.96166 2.98995 3.01065 3.01544 3.12815 3.30147 3.05911 3.07042 3.19502 3.30596 3.21047 3.09506 3.07234 3.21745 2.17743 -2.25740 -0.12080 1.72756 -1.73788 0.11047 -0.81018 -2.87939 1.08617 1.38608 -0.50689 -2.70612 1.68409 -0.35587 -2.24885 -0.77725 1.12435 2.84969 -0.95794 0.80658 0.48080 -1.46832 2.91432 2.23227 0.28314 -1.61740 -2.19744 0.10737 1.67978 2.26300 -1.71538 -0.14297 0.04077 -2.31332 1.72765 -1.77316 2.15594 -0.08628 -2.24483 -0.29528 1.77528 -0.37948 1.57007 -2.64255 1.11997 2.89070 -1.28641 -0.84212 0.92860 3.03468 0.80035 -1.09084 -2.94190 0.89432 -0.80438 0.58306 -1.18076 -0.88195 0.91505 1.10785 -2.80613 -0.79395 -0.96371 0.86901 -2.88077 -1.04806 0.34060 2.22777 -1.26787 0.61930 2.58373 -1.81229 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00291 -0.00094 -0.00015 -0.00001 0.00012 -0.00197 0.00028 -0.00322 0.00001 0.00000 -0.00041 -0.00003 0.00016 0.00024 0.00110 0.00017 0.00005 -0.00061 -0.00048 -0.00002 0.00002 -0.00188 0.00000 -0.00005 0.00113 0.00009 0.00001 0.00008 0.00018 0.00025 0.00259 0.00037 -0.00152 -0.00212 0.00138 0.00092 -0.00003 -0.00037 0.00004 -0.00069 -0.00041 0.00032 -0.00207 -0.00034 0.00064 0.00012 -0.00051 -0.00149 -0.00274 0.00168 0.00025 -0.00235 0.00106 0.00317 -0.00009 0.00019 -0.00156 -0.00065 0.00205 -0.00049 -0.00136 0.00088 -0.00019 -0.00060 0.00271 -0.00151 -0.00084 0.00072 0.00007 -0.00079 -0.00107 -0.00013 0.00005 0.00025 -0.00021 0.00128 -0.00114 0.00072 -0.00053 -0.00064 -0.00058 0.00150 0.00035 -0.00024 -0.00115 0.00031 -0.00010 0.00035 -0.00071 -0.00085 -0.00039 -0.00057 -0.00008 -0.00026 -0.00206 -0.00224 -0.00294 -0.00477 -0.00208 0.00150 0.00308 0.00076 0.00234 -0.00156 0.00002 0.01408 0.01235 -0.01189 -0.01466 -0.01175 0.00145 -0.00102 -0.00075 0.00130 -0.00117 -0.00090 0.00226 -0.00013 -0.00238 0.00305 0.00066 -0.00159 -0.00312 -0.00475 -0.00363 -0.00257 -0.00421 -0.00308 0.00240 0.00171 0.00220 0.00195 0.00125 0.00175 -0.00350 -0.00348 -0.00219 -0.00189 -0.00187 -0.00058 -0.01049 -0.01010 0.00617 0.01195 0.01125 -0.00014 0.00205 0.00391 0.00358 -0.00132 -0.00238 -0.00209 0.00190 0.00066 0.00248 0.00123 0.00190 0.00132 0.00256 0.00199 0.00400 0.00342 0.00000 0.00000 -0.00291 -0.00094 -0.00015 -0.00001 0.00012 -0.00197 0.00028 -0.00322 0.00001 -0.00000 -0.00041 -0.00003 0.00016 0.00025 0.00110 0.00017 0.00005 -0.00061 -0.00048 -0.00002 0.00002 -0.00188 0.00000 -0.00005 0.00113 0.00009 0.00001 0.00008 0.00018 0.00025 0.00259 0.00037 -0.00152 -0.00212 0.00138 0.00091 -0.00003 -0.00037 0.00004 -0.00070 -0.00042 0.00032 -0.00207 -0.00034 0.00064 0.00011 -0.00051 -0.00149 -0.00274 0.00167 0.00024 -0.00235 0.00106 0.00316 -0.00009 0.00019 -0.00156 -0.00065 0.00205 -0.00049 -0.00136 0.00088 -0.00019 -0.00060 0.00271 -0.00151 -0.00084 0.00072 0.00007 -0.00079 -0.00107 -0.00013 0.00004 0.00025 -0.00021 0.00128 -0.00114 0.00072 -0.00054 -0.00065 -0.00058 0.00150 0.00035 -0.00023 -0.00115 0.00031 -0.00010 0.00035 -0.00071 -0.00085 -0.00038 -0.00057 -0.00007 -0.00026 -0.00205 -0.00224 -0.00294 -0.00477 -0.00208 0.00150 0.00308 0.00076 0.00234 -0.00156 0.00002 0.01408 0.01235 -0.01190 -0.01466 -0.01175 0.00145 -0.00102 -0.00075 0.00130 -0.00117 -0.00090 0.00226 -0.00013 -0.00239 0.00305 0.00066 -0.00160 -0.00312 -0.00475 -0.00363 -0.00257 -0.00421 -0.00308 0.00241 0.00171 0.00220 0.00195 0.00125 0.00175 -0.00350 -0.00349 -0.00219 -0.00188 -0.00187 -0.00058 -0.01049 -0.01010 0.00616 0.01194 0.01125 -0.00014 0.00205 0.00391 0.00358 -0.00132 -0.00238 -0.00209 0.00191 0.00066 0.00248 0.00123 0.00190 0.00132 0.00256 0.00199 0.00400 0.00342 1.86851 1.82336 3.50230 3.45049 3.30845 1.82292 1.84801 3.51133 1.85899 3.34340 1.84888 1.85004 3.48467 1.84896 1.84905 3.34020 3.51278 3.48532 1.85235 3.27295 3.42685 1.86597 1.82366 3.40096 1.82309 1.87217 3.26602 1.87273 1.82408 1.85072 1.85582 1.85645 1.74352 1.88777 2.19780 2.13455 1.59463 2.91016 1.71447 1.84207 1.81269 2.90280 1.80724 1.75506 1.70960 2.89723 2.89090 1.81286 1.76719 1.83479 2.20615 2.25599 1.86317 1.56851 1.69737 1.76613 1.83574 1.73555 1.91081 1.59933 2.17557 1.68668 2.17991 1.89663 1.85828 1.92687 1.92102 2.03229 1.64713 2.04152 1.85034 1.75280 1.85042 1.83466 3.11615 3.04434 2.96166 2.99302 2.96053 2.99067 3.01012 3.01479 3.12757 3.30296 3.05947 3.07019 3.19388 3.30627 3.21037 3.09541 3.07163 3.21659 2.17705 -2.25796 -0.12087 1.72730 -1.73994 0.10823 -0.81312 -2.88416 1.08409 1.38759 -0.50381 -2.70537 1.68643 -0.35743 -2.24883 -0.76317 1.13670 2.83780 -0.97260 0.79483 0.48225 -1.46935 2.91357 2.23357 0.28197 -1.61830 -2.19518 0.10724 1.67739 2.26605 -1.71472 -0.14457 0.03766 -2.31806 1.72403 -1.77573 2.15173 -0.08937 -2.24243 -0.29357 1.77748 -0.37753 1.57133 -2.64080 1.11647 2.88721 -1.28861 -0.84401 0.92673 3.03410 0.78985 -1.10094 -2.93573 0.90626 -0.79313 0.58292 -1.17871 -0.87804 0.91863 1.10653 -2.80851 -0.79604 -0.96180 0.86967 -2.87829 -1.04682 0.34249 2.22909 -1.26530 0.62129 2.58773 -1.80886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.008426 0.001816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.752017e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.8368424110 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0260287644 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988774 0.000000 0.964879 1.563927 0.000000 4.668022 4.163156 5.310084 0.000000 4.351754 3.863657 5.252653 2.554135 0.000000 4.266713 3.909305 4.923804 6.240978 4.220588 0.000000 2.731899 1.750838 3.214019 3.541137 3.284094 3.816861 0.000000 2.987763 2.124453 3.585488 2.564907 2.618795 4.292010 0.978382 0.000000 2.813069 3.082612 3.520081 3.271203 3.337598 5.535175 3.952410 3.421086 0.000000 3.096306 3.372469 3.925869 3.668679 3.037289 5.061725 4.195392 3.713695 0.978443 0.000000 3.128760 2.223445 3.729619 3.940007 3.015796 2.969577 0.979000 1.540937 4.299137 4.323011 0.000000 1.854876 2.244844 2.544822 3.644349 3.618629 5.089121 3.419829 3.099928 0.978391 1.537482 3.826236 0.000000 4.680715 4.255007 5.618881 3.527870 0.977862 3.720107 3.770271 3.297748 3.845317 3.319744 3.274633 4.087209 0.000000 4.325958 4.102498 5.289616 3.870457 1.541524 3.670559 4.036095 3.614225 3.338132 2.634262 3.603854 3.609627 0.980197 0.000000 3.881617 3.357121 4.604327 0.964653 1.859160 5.308036 2.804517 1.844228 2.736471 3.024867 3.121092 2.985806 2.819751 3.104846 0.000000 3.380829 3.095327 4.119371 1.566597 2.211596 5.380556 3.095856 2.252070 1.767430 2.171123 3.469402 2.136974 3.052159 3.018316 0.987438 0.000000 4.467251 4.305369 5.054422 6.988003 4.965201 0.983587 4.538775 5.047709 5.867708 5.340989 3.782174 5.376953 4.423171 4.193526 6.034795 5.981234 0.000000 4.619120 4.439301 5.046793 7.500476 5.658118 1.547897 4.682476 5.341689 6.411645 5.987608 3.981057 5.807299 5.206187 5.033297 6.551909 6.519453 0.965030 0.000000 3.954713 4.162420 4.864820 4.807164 3.092329 4.177425 4.808613 4.500793 2.817691 1.858302 4.544060 3.075861 2.785829 1.813666 4.043369 3.502633 4.321998 5.144992 0.000000 4.781533 5.074115 5.650885 5.589230 3.870492 4.803202 5.770552 5.458234 3.506570 2.533103 5.478489 3.849283 3.465026 2.495227 4.891316 4.325971 4.822243 5.679901 0.964738 0.000000 3.418624 3.716972 4.284840 5.251949 3.544556 3.599899 4.569022 4.459209 3.039860 2.205079 4.277221 2.982452 3.222918 2.327721 4.398197 3.855972 3.598485 4.358718 0.990734 1.566726 0.000000 4.297845 3.625821 5.029549 4.926211 3.027676 1.770953 2.811407 3.101066 5.135339 4.802947 1.844265 4.824821 2.717167 3.107331 4.078928 4.432649 2.749431 3.183161 4.280164 5.062385 4.032560 0.000000 4.326344 3.724059 5.168599 4.330267 2.149381 2.305121 2.993618 2.972191 4.592869 4.180725 2.159882 4.457736 1.732291 2.202872 3.494700 3.835530 3.196216 3.827185 3.603809 4.372917 3.559954 0.990955 0.000000 5.197608 4.460673 5.889170 5.357689 3.511862 2.365370 3.389356 3.661025 5.981624 5.660189 2.438335 5.715388 3.177016 3.746849 4.605209 5.103979 3.325931 3.671414 5.095952 5.833311 4.918013 0.965255 1.562501 0.000000 2.799179 3.235595 3.445823 6.119078 4.597709 3.081450 4.395267 4.641061 3.838003 3.325214 4.118826 3.322439 4.337830 3.647948 5.196366 4.697959 2.780957 3.252581 2.709785 3.200788 1.727705 4.037763 3.983064 4.962693 0.000000 1.826416 2.331944 2.481226 5.567247 4.390646 3.282786 3.686372 3.964280 3.326419 3.046089 3.587709 2.632208 4.333535 3.745410 4.660544 4.147069 3.182511 3.507304 2.992700 3.663282 2.135222 3.939725 3.934462 4.894608 0.979316 0.000000 3.218407 3.406319 3.856617 6.334498 4.582422 2.188679 4.260617 4.625031 4.488465 3.962048 3.797115 3.965915 4.206082 3.658598 5.378073 5.046298 1.800705 2.310415 3.133800 3.650798 2.211149 3.412633 3.516994 4.278436 0.981964 1.557301 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3841,-1.1554,2.0637;.3972,-.1667,2.0533;.4056,-1.4176,2.992;3.4608,1.5296,-.1982;1.2253,1.3195,-1.4156;-2.7399,.8362,-.0527;.5268,1.5585,1.7845;1.3053,1.5498,1.1918;2.2726,-1.5111,.0092;1.6393,-1.6103,-.73;-.2171,1.7885,1.1911;1.6997,-1.5001,.8023;.4254,1.2202,-1.9692;.2986,.2499,-2.0268;2.5547,1.2076,-.1208;2.6055,.2223,-.0805;-3.3737,.0854,-.0088;-3.8513,.206,.8211;.1692,-1.5519,-1.8653;.018,-2.1632,-2.5961;-.5144,-1.7596,-1.1789;-1.4396,2.0329,-.168;-.8073,1.7762,-.8866;-1.7051,2.9411,-.359;-1.5311,-1.987,.1993;-.9209,-1.7188,.9168;-2.2073,-1.2761,.1589; 0.8074699 0.6458911 0.5850052 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330719175748 -688.330719176 1 6.859663539616e+02 -2.851152582667e+03 8.650347838786e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.16D+00 1.51D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.14D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.44D-05 4.90D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.33D-08 1.99D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.85D-11 5.70D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.26D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.297 0.326 99.544 -0.886 -0.053 97.828 93.642 0.526 92.044 -0.915 0.272 91.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4423.900S Sat Oct 1 08:58:50 2022 -19.12902 -19.12805 -19.12765 -19.12640 -19.12247 -19.11551 -19.11535 -19.11522 -19.11222 -1.02830 -1.02035 -1.01712 -1.01642 -1.00937 -1.00141 -0.99965 -0.99431 -0.98980 -0.54289 -0.53877 -0.53837 -0.53748 -0.53142 -0.52451 -0.52240 -0.52148 -0.51988 -0.44429 -0.42847 -0.41723 -0.40966 -0.40529 -0.38965 -0.38704 -0.38408 -0.36480 -0.32884 -0.32743 -0.32661 -0.32608 -0.32036 -0.31890 -0.31790 -0.31697 -0.31599 0.00501 0.04086 0.04833 0.05072 0.07224 0.09148 0.09451 0.10114 0.10577 0.11616 0.12291 0.13200 0.13917 0.14234 0.15190 0.15520 0.15736 0.16998 0.17277 0.18369 0.19000 0.20513 0.20726 0.20995 0.21173 0.21799 0.22853 0.23200 0.23817 0.24017 0.25366 0.25709 0.25920 0.26336 0.26948 0.27174 0.27620 0.28108 0.28941 0.29108 0.29405 0.29927 0.30040 0.30323 0.32637 0.34679 0.36720 0.42839 0.44552 0.45822 0.46010 0.47116 0.48677 0.49184 0.51346 0.53011 0.53156 0.54754 0.56128 0.56457 0.57593 0.58217 0.59077 0.60480 0.61064 0.62093 0.62780 0.64256 0.65335 0.66861 0.67619 0.67725 0.93735 0.93883 0.94990 0.96804 0.97896 0.98539 1.00078 1.00437 1.00575 1.01704 1.03176 1.03573 1.04583 1.04707 1.05838 1.06857 1.07558 1.07933 1.08134 1.09323 1.09746 1.11032 1.12010 1.12357 1.12947 1.14184 1.17147 1.22090 1.23293 1.24812 1.27998 1.28716 1.28919 1.30017 1.30729 1.31283 1.32839 1.33260 1.35595 1.36284 1.37245 1.38687 1.39671 1.41527 1.42782 1.44556 1.46031 1.47570 1.49320 1.49833 1.50668 1.53384 1.55408 1.56351 1.58222 1.59087 1.59883 1.62391 1.63778 1.64884 1.68905 1.69625 1.71043 1.72776 1.74260 1.75902 1.77489 1.79279 1.80912 1.81663 1.83731 1.84726 2.02285 2.04083 2.05207 2.05305 2.05772 2.18692 2.20856 2.24397 2.27553 2.30339 2.34637 2.34861 2.35650 2.37144 2.39836 2.41584 2.43066 2.46668 2.52620 2.54674 2.55125 2.57564 2.61381 2.67676 2.68305 2.69017 2.71130 2.72360 2.73997 2.76422 2.77495 2.80191 2.81797 2.83965 2.85110 2.86895 3.07060 3.07849 3.08182 3.08950 3.09632 3.10061 3.10708 3.11493 3.11764 3.12791 3.14351 3.16063 3.16268 3.16542 3.16850 3.18463 3.19027 3.20960 3.29797 3.30102 3.30656 3.32526 3.32851 3.34653 3.35736 3.37067 3.39837 3.67069 3.69793 3.69971 3.70753 3.72379 3.73526 3.75073 3.75787 3.76278 3.90485 3.91596 3.92003 3.92689 3.93515 3.93606 3.94280 3.95151 3.96061 5.00155 5.01257 5.01859 5.02179 5.03054 5.03789 5.04768 5.06524 5.07182 5.37243 5.38753 5.42262 5.43593 5.43984 5.46571 5.48021 5.48679 5.50639 5.65149 5.66015 5.67124 5.67745 5.67924 5.69326 5.71582 5.75356 5.76320 49.87929 49.91272 49.92051 49.92315 49.92425 49.93146 49.93652 49.95191 49.97647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.768422 0.406081 0.349667 0.359445 0.367024 0.417134 -0.737728 0.373495 -0.717026 0.363660 0.377997 0.368225 -0.737211 0.391777 -0.778578 0.399747 -0.748568 0.319448 -0.774506 0.352685 0.401644 -0.754081 0.410533 0.338613 -0.773909 0.381604 0.411250 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.012674 0.013764 0.014859 0.021590 -0.019386 -0.011986 -0.020177 -0.004935 0.018945 -0.00000 1.15696964e-01 9.66691922e-01 6.33228313e-01 1.01296631e+02 3.26287686e-01 9.95436666e+01 -8.86201767e-01 -5.30065318e-02 9.78284269e+01 -9.4601 -8.5202 0.0006 0.0009 0.0012 6.4552 34.4105 53.4260 56.6561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3201 53.3977 56.5967 63.7532 66.9293 71.7285 77.2276 104.8466 162.5345 166.8331 170.2818 186.3256 187.4053 197.9354 199.5334 210.8486 220.5726 233.7670 235.7986 241.5086 254.7646 258.3507 262.9878 264.5369 276.5556 294.7192 394.3560 411.5931 439.1646 454.6858 468.0417 515.1557 528.6071 542.8536 561.2134 604.7273 628.1552 654.1831 665.6767 703.7091 714.1696 723.2785 748.8121 774.3815 829.4923 872.8986 884.6486 893.8102 1596.9672 1600.6133 1606.4895 1606.9175 1620.6026 1638.7154 1654.3391 1655.0192 1661.3224 3250.9561 3262.6811 3301.9890 3331.8587 3413.8068 3468.5425 3495.5904 3511.5224 3518.9948 3535.3629 3541.7428 3556.9637 3562.5652 3828.4485 3829.9012 3831.2061 3835.3796 3836.4693 5.5020 6.2545 6.3843 6.6202 6.7982 6.7572 6.7256 7.7270 2.2772 3.2882 2.9856 4.7948 3.7557 5.8137 4.6349 5.2495 4.0141 2.1504 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.8368424110 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0260287644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988774 0.000000 0.964879 1.563927 0.000000 4.668022 4.163156 5.310084 0.000000 4.351754 3.863657 5.252653 2.554135 0.000000 4.266713 3.909305 4.923804 6.240978 4.220588 0.000000 2.731899 1.750838 3.214019 3.541137 3.284094 3.816861 0.000000 2.987763 2.124453 3.585488 2.564907 2.618795 4.292010 0.978382 0.000000 2.813069 3.082612 3.520081 3.271203 3.337598 5.535175 3.952410 3.421086 0.000000 3.096306 3.372469 3.925869 3.668679 3.037289 5.061725 4.195392 3.713695 0.978443 0.000000 3.128760 2.223445 3.729619 3.940007 3.015796 2.969577 0.979000 1.540937 4.299137 4.323011 0.000000 1.854876 2.244844 2.544822 3.644349 3.618629 5.089121 3.419829 3.099928 0.978391 1.537482 3.826236 0.000000 4.680715 4.255007 5.618881 3.527870 0.977862 3.720107 3.770271 3.297748 3.845317 3.319744 3.274633 4.087209 0.000000 4.325958 4.102498 5.289616 3.870457 1.541524 3.670559 4.036095 3.614225 3.338132 2.634262 3.603854 3.609627 0.980197 0.000000 3.881617 3.357121 4.604327 0.964653 1.859160 5.308036 2.804517 1.844228 2.736471 3.024867 3.121092 2.985806 2.819751 3.104846 0.000000 3.380829 3.095327 4.119371 1.566597 2.211596 5.380556 3.095856 2.252070 1.767430 2.171123 3.469402 2.136974 3.052159 3.018316 0.987438 0.000000 4.467251 4.305369 5.054422 6.988003 4.965201 0.983587 4.538775 5.047709 5.867708 5.340989 3.782174 5.376953 4.423171 4.193526 6.034795 5.981234 0.000000 4.619120 4.439301 5.046793 7.500476 5.658118 1.547897 4.682476 5.341689 6.411645 5.987608 3.981057 5.807299 5.206187 5.033297 6.551909 6.519453 0.965030 0.000000 3.954713 4.162420 4.864820 4.807164 3.092329 4.177425 4.808613 4.500793 2.817691 1.858302 4.544060 3.075861 2.785829 1.813666 4.043369 3.502633 4.321998 5.144992 0.000000 4.781533 5.074115 5.650885 5.589230 3.870492 4.803202 5.770552 5.458234 3.506570 2.533103 5.478489 3.849283 3.465026 2.495227 4.891316 4.325971 4.822243 5.679901 0.964738 0.000000 3.418624 3.716972 4.284840 5.251949 3.544556 3.599899 4.569022 4.459209 3.039860 2.205079 4.277221 2.982452 3.222918 2.327721 4.398197 3.855972 3.598485 4.358718 0.990734 1.566726 0.000000 4.297845 3.625821 5.029549 4.926211 3.027676 1.770953 2.811407 3.101066 5.135339 4.802947 1.844265 4.824821 2.717167 3.107331 4.078928 4.432649 2.749431 3.183161 4.280164 5.062385 4.032560 0.000000 4.326344 3.724059 5.168599 4.330267 2.149381 2.305121 2.993618 2.972191 4.592869 4.180725 2.159882 4.457736 1.732291 2.202872 3.494700 3.835530 3.196216 3.827185 3.603809 4.372917 3.559954 0.990955 0.000000 5.197608 4.460673 5.889170 5.357689 3.511862 2.365370 3.389356 3.661025 5.981624 5.660189 2.438335 5.715388 3.177016 3.746849 4.605209 5.103979 3.325931 3.671414 5.095952 5.833311 4.918013 0.965255 1.562501 0.000000 2.799179 3.235595 3.445823 6.119078 4.597709 3.081450 4.395267 4.641061 3.838003 3.325214 4.118826 3.322439 4.337830 3.647948 5.196366 4.697959 2.780957 3.252581 2.709785 3.200788 1.727705 4.037763 3.983064 4.962693 0.000000 1.826416 2.331944 2.481226 5.567247 4.390646 3.282786 3.686372 3.964280 3.326419 3.046089 3.587709 2.632208 4.333535 3.745410 4.660544 4.147069 3.182511 3.507304 2.992700 3.663282 2.135222 3.939725 3.934462 4.894608 0.979316 0.000000 3.218407 3.406319 3.856617 6.334498 4.582422 2.188679 4.260617 4.625031 4.488465 3.962048 3.797115 3.965915 4.206082 3.658598 5.378073 5.046298 1.800705 2.310415 3.133800 3.650798 2.211149 3.412633 3.516994 4.278436 0.981964 1.557301 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3841,-1.1554,2.0637;.3972,-.1667,2.0533;.4056,-1.4176,2.992;3.4608,1.5296,-.1982;1.2253,1.3195,-1.4156;-2.7399,.8362,-.0527;.5268,1.5585,1.7845;1.3053,1.5498,1.1918;2.2726,-1.5111,.0092;1.6393,-1.6103,-.73;-.2171,1.7885,1.1911;1.6997,-1.5001,.8023;.4254,1.2202,-1.9692;.2986,.2499,-2.0268;2.5547,1.2076,-.1208;2.6055,.2223,-.0805;-3.3737,.0854,-.0088;-3.8513,.206,.8211;.1692,-1.5519,-1.8653;.018,-2.1632,-2.5961;-.5144,-1.7596,-1.1789;-1.4396,2.0329,-.168;-.8073,1.7762,-.8866;-1.7051,2.9411,-.359;-1.5311,-1.987,.1993;-.9209,-1.7188,.9168;-2.2073,-1.2761,.1589; 0.8074699 0.6458911 0.5850052 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330719175746 -688.330719176 1 6.859663510346e+02 -2.851152581702e+03 8.650347858405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT79.200S Sat Oct 1 08:59:01 2022 -19.12902 -19.12804 -19.12765 -19.12640 -19.12247 -19.11551 -19.11535 -19.11522 -19.11222 -1.02830 -1.02035 -1.01712 -1.01642 -1.00937 -1.00141 -0.99965 -0.99431 -0.98980 -0.54289 -0.53877 -0.53837 -0.53748 -0.53142 -0.52451 -0.52240 -0.52148 -0.51988 -0.44429 -0.42847 -0.41723 -0.40966 -0.40529 -0.38965 -0.38704 -0.38408 -0.36480 -0.32884 -0.32743 -0.32661 -0.32608 -0.32036 -0.31890 -0.31790 -0.31697 -0.31599 0.00501 0.04086 0.04833 0.05072 0.07224 0.09148 0.09451 0.10114 0.10577 0.11616 0.12291 0.13200 0.13917 0.14234 0.15190 0.15520 0.15736 0.16998 0.17277 0.18369 0.19000 0.20513 0.20726 0.20995 0.21173 0.21799 0.22853 0.23200 0.23817 0.24017 0.25366 0.25709 0.25920 0.26336 0.26948 0.27174 0.27620 0.28108 0.28941 0.29108 0.29405 0.29927 0.30040 0.30323 0.32637 0.34679 0.36720 0.42839 0.44552 0.45822 0.46010 0.47116 0.48677 0.49184 0.51346 0.53011 0.53156 0.54754 0.56128 0.56457 0.57593 0.58217 0.59077 0.60480 0.61064 0.62093 0.62780 0.64256 0.65335 0.66861 0.67619 0.67725 0.93735 0.93883 0.94990 0.96804 0.97896 0.98539 1.00078 1.00437 1.00575 1.01704 1.03176 1.03573 1.04583 1.04707 1.05838 1.06857 1.07558 1.07933 1.08134 1.09323 1.09746 1.11032 1.12010 1.12357 1.12947 1.14184 1.17147 1.22090 1.23293 1.24812 1.27998 1.28716 1.28919 1.30017 1.30729 1.31283 1.32839 1.33260 1.35595 1.36284 1.37245 1.38687 1.39671 1.41527 1.42782 1.44556 1.46031 1.47570 1.49320 1.49833 1.50668 1.53384 1.55408 1.56351 1.58222 1.59087 1.59883 1.62391 1.63778 1.64884 1.68905 1.69625 1.71043 1.72776 1.74260 1.75902 1.77489 1.79279 1.80912 1.81663 1.83731 1.84726 2.02285 2.04083 2.05207 2.05305 2.05772 2.18692 2.20856 2.24397 2.27553 2.30339 2.34637 2.34861 2.35650 2.37144 2.39836 2.41584 2.43066 2.46668 2.52620 2.54674 2.55125 2.57564 2.61381 2.67676 2.68305 2.69017 2.71130 2.72360 2.73997 2.76422 2.77495 2.80191 2.81797 2.83965 2.85110 2.86895 3.07060 3.07849 3.08182 3.08950 3.09632 3.10061 3.10708 3.11493 3.11764 3.12791 3.14351 3.16063 3.16268 3.16542 3.16850 3.18463 3.19027 3.20960 3.29797 3.30102 3.30656 3.32526 3.32851 3.34653 3.35736 3.37067 3.39837 3.67069 3.69793 3.69971 3.70753 3.72379 3.73526 3.75073 3.75787 3.76278 3.90485 3.91596 3.92003 3.92689 3.93515 3.93606 3.94280 3.95151 3.96061 5.00155 5.01257 5.01859 5.02179 5.03054 5.03789 5.04768 5.06524 5.07182 5.37243 5.38753 5.42262 5.43593 5.43984 5.46571 5.48021 5.48679 5.50639 5.65149 5.66015 5.67124 5.67745 5.67924 5.69326 5.71582 5.75356 5.76320 49.87929 49.91272 49.92051 49.92315 49.92425 49.93146 49.93652 49.95191 49.97647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.768422 0.406081 0.349667 0.359445 0.367024 0.417134 -0.737728 0.373495 -0.717026 0.363660 0.377997 0.368225 -0.737210 0.391777 -0.778578 0.399747 -0.748568 0.319448 -0.774506 0.352685 0.401644 -0.754082 0.410533 0.338613 -0.773909 0.381604 0.411250 -0.00000 0.2941 2.4571 1.6095 2.9520 -59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670 0.3218 -2.1808 1.8590 -2.5149 -5.7551 0.3670 26.2607 41.3959 21.3560 -11.7210 59.0944 24.5007 -7.5183 -54.7698 -19.9651 -5.2100 -1092.6604 -811.4177 -589.8796 80.8090 -129.2922 -68.3993 5.3211 9.2919 2.6882 -347.9543 -300.7130 -233.9995 -1.2325 10.0756 -21.2547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307192 RMSD=9.983e-10 Dipole=0.0038793,-0.5215235,1.0377163 Quadrupole=3.3226813,-0.4308186,-2.8918627,-1.9727113,2.9137523,-1.4144212 PG=C01 [X(H18O9)] 0 1.4265459797 1.6236286006 1.0340164179 0 1.083903964 0.8677534534 1.571532376 0 2.0906260975 2.0645583473 1.5776808282 0 -3.0439060131 0.8198083731 2.1107515189 0 -2.1966334196 -0.6339418869 0.1892033471 0 1.5900684092 -2.2682708807 -0.7070237738 0 0.2517393095 -0.449469728 2.3701927727 0 -0.6648293565 -0.1282098348 2.2521857893 0 -1.0797637734 2.5103518729 0.1145113934 0 -1.0782910142 2.0328756625 -0.7395171346 0 0.3144018871 -1.2100324261 1.7569560074 0 -0.1790538283 2.3573787847 0.464609911 0 -1.9607723082 -1.1642843664 -0.5977653829 0 -1.5884950217 -0.5061600855 -1.2215183627 0 -2.2579982403 0.5520976486 1.6195948163 0 -1.941799221 1.3503674421 1.1319289806 0 2.3071792899 -2.0534570312 -1.3450289717 0 3.1288629755 -2.2255873033 -0.869119801 0 -0.7995977028 0.8439850228 -2.1402863029 0 -0.9585486312 1.0471699866 -3.0698939869 0 0.1823879258 0.7680576694 -2.0330767328 0 0.2165524051 -2.450705719 0.3959022904 0 -0.5966552961 -2.0553533616 -0.0095369867 0 -0.0209335675 -3.3530312084 0.6431400102 0 1.8439362197 0.6795733565 -1.5678963465 0 1.7886952284 1.0079496054 -0.646930614 0 2.0532215198 -0.2764084289 -1.4869518875 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.8368424110 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0260287644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988774 0.000000 0.964879 1.563927 0.000000 4.668022 4.163156 5.310084 0.000000 4.351754 3.863657 5.252653 2.554135 0.000000 4.266713 3.909305 4.923804 6.240978 4.220588 0.000000 2.731899 1.750838 3.214019 3.541137 3.284094 3.816861 0.000000 2.987763 2.124453 3.585488 2.564907 2.618795 4.292010 0.978382 0.000000 2.813069 3.082612 3.520081 3.271203 3.337598 5.535175 3.952410 3.421086 0.000000 3.096306 3.372469 3.925869 3.668679 3.037289 5.061725 4.195392 3.713695 0.978443 0.000000 3.128760 2.223445 3.729619 3.940007 3.015796 2.969577 0.979000 1.540937 4.299137 4.323011 0.000000 1.854876 2.244844 2.544822 3.644349 3.618629 5.089121 3.419829 3.099928 0.978391 1.537482 3.826236 0.000000 4.680715 4.255007 5.618881 3.527870 0.977862 3.720107 3.770271 3.297748 3.845317 3.319744 3.274633 4.087209 0.000000 4.325958 4.102498 5.289616 3.870457 1.541524 3.670559 4.036095 3.614225 3.338132 2.634262 3.603854 3.609627 0.980197 0.000000 3.881617 3.357121 4.604327 0.964653 1.859160 5.308036 2.804517 1.844228 2.736471 3.024867 3.121092 2.985806 2.819751 3.104846 0.000000 3.380829 3.095327 4.119371 1.566597 2.211596 5.380556 3.095856 2.252070 1.767430 2.171123 3.469402 2.136974 3.052159 3.018316 0.987438 0.000000 4.467251 4.305369 5.054422 6.988003 4.965201 0.983587 4.538775 5.047709 5.867708 5.340989 3.782174 5.376953 4.423171 4.193526 6.034795 5.981234 0.000000 4.619120 4.439301 5.046793 7.500476 5.658118 1.547897 4.682476 5.341689 6.411645 5.987608 3.981057 5.807299 5.206187 5.033297 6.551909 6.519453 0.965030 0.000000 3.954713 4.162420 4.864820 4.807164 3.092329 4.177425 4.808613 4.500793 2.817691 1.858302 4.544060 3.075861 2.785829 1.813666 4.043369 3.502633 4.321998 5.144992 0.000000 4.781533 5.074115 5.650885 5.589230 3.870492 4.803202 5.770552 5.458234 3.506570 2.533103 5.478489 3.849283 3.465026 2.495227 4.891316 4.325971 4.822243 5.679901 0.964738 0.000000 3.418624 3.716972 4.284840 5.251949 3.544556 3.599899 4.569022 4.459209 3.039860 2.205079 4.277221 2.982452 3.222918 2.327721 4.398197 3.855972 3.598485 4.358718 0.990734 1.566726 0.000000 4.297845 3.625821 5.029549 4.926211 3.027676 1.770953 2.811407 3.101066 5.135339 4.802947 1.844265 4.824821 2.717167 3.107331 4.078928 4.432649 2.749431 3.183161 4.280164 5.062385 4.032560 0.000000 4.326344 3.724059 5.168599 4.330267 2.149381 2.305121 2.993618 2.972191 4.592869 4.180725 2.159882 4.457736 1.732291 2.202872 3.494700 3.835530 3.196216 3.827185 3.603809 4.372917 3.559954 0.990955 0.000000 5.197608 4.460673 5.889170 5.357689 3.511862 2.365370 3.389356 3.661025 5.981624 5.660189 2.438335 5.715388 3.177016 3.746849 4.605209 5.103979 3.325931 3.671414 5.095952 5.833311 4.918013 0.965255 1.562501 0.000000 2.799179 3.235595 3.445823 6.119078 4.597709 3.081450 4.395267 4.641061 3.838003 3.325214 4.118826 3.322439 4.337830 3.647948 5.196366 4.697959 2.780957 3.252581 2.709785 3.200788 1.727705 4.037763 3.983064 4.962693 0.000000 1.826416 2.331944 2.481226 5.567247 4.390646 3.282786 3.686372 3.964280 3.326419 3.046089 3.587709 2.632208 4.333535 3.745410 4.660544 4.147069 3.182511 3.507304 2.992700 3.663282 2.135222 3.939725 3.934462 4.894608 0.979316 0.000000 3.218407 3.406319 3.856617 6.334498 4.582422 2.188679 4.260617 4.625031 4.488465 3.962048 3.797115 3.965915 4.206082 3.658598 5.378073 5.046298 1.800705 2.310415 3.133800 3.650798 2.211149 3.412633 3.516994 4.278436 0.981964 1.557301 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3841,-1.1554,2.0637;.3972,-.1667,2.0533;.4056,-1.4176,2.992;3.4608,1.5296,-.1982;1.2253,1.3195,-1.4156;-2.7399,.8362,-.0527;.5268,1.5585,1.7845;1.3053,1.5498,1.1918;2.2726,-1.5111,.0092;1.6393,-1.6103,-.73;-.2171,1.7885,1.1911;1.6997,-1.5001,.8023;.4254,1.2202,-1.9692;.2986,.2499,-2.0268;2.5547,1.2076,-.1208;2.6055,.2223,-.0805;-3.3737,.0854,-.0088;-3.8513,.206,.8211;.1692,-1.5519,-1.8653;.018,-2.1632,-2.5961;-.5144,-1.7596,-1.1789;-1.4396,2.0329,-.168;-.8073,1.7762,-.8866;-1.7051,2.9411,-.359;-1.5311,-1.987,.1993;-.9209,-1.7188,.9168;-2.2073,-1.2761,.1589; 0.8074699 0.6458911 0.5850052 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330719175747 -688.330719176 1 6.859663510346e+02 -2.851152581702e+03 8.650347858405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8628 157.68 0.0091 0.000 43 46 -0.10618 44 46 -0.11961 45 46 0.66621 -688.041766138 2 Singlet-A 7.8874 157.19 0.0433 0.000 44 46 0.66456 45 46 0.13575 3 Singlet-A 7.9273 156.40 0.0437 0.000 42 46 -0.12836 43 46 0.65871 43 47 0.10336 4 Singlet-A 7.9335 156.28 0.0309 0.000 42 46 0.65828 43 46 0.10467 44 46 -0.11147 5 Singlet-A 7.9849 155.27 0.0547 0.000 41 46 0.66235 41 47 -0.13814 6 Singlet-A 8.1084 152.91 0.0278 0.000 39 46 0.17569 40 46 0.64260 7 Singlet-A 8.1338 152.43 0.0934 0.000 38 46 0.21333 39 46 0.61749 40 46 -0.14139 8 Singlet-A 8.1501 152.13 0.0871 0.000 37 46 -0.23048 38 46 0.58948 39 46 -0.18783 40 46 0.12146 40 49 0.11000 9 Singlet-A 8.2079 151.06 0.2058 0.000 37 46 0.63251 38 46 0.21819 39 47 0.10464 10 Singlet-A 8.9131 139.10 0.0171 0.000 41 46 0.19594 41 47 0.48519 41 50 -0.16952 42 47 0.32125 44 47 0.17085 11 Singlet-A 8.9675 138.26 0.0090 0.000 36 46 0.10530 41 47 0.13356 44 47 -0.34030 45 47 0.55439 12 Singlet-A 8.9840 138.01 0.0012 0.000 36 46 -0.14175 42 47 -0.12858 44 47 0.51835 45 47 0.38976 13 Singlet-A 9.0106 137.60 0.0222 0.000 38 47 0.13242 39 47 0.15482 41 47 -0.28557 42 47 0.35694 42 48 -0.11657 43 47 0.39454 14 Singlet-A 9.0298 137.31 0.0270 0.000 38 47 -0.11218 39 47 -0.10897 41 47 0.15262 42 47 -0.28573 43 46 -0.10570 43 47 0.52137 44 47 -0.14367 15 Singlet-A 9.0790 136.56 0.0304 0.000 38 46 -0.11857 38 47 0.22952 39 47 0.25030 39 48 -0.14874 39 50 0.10295 40 47 0.10843 40 49 0.11613 41 47 0.16438 42 47 -0.23566 42 48 -0.23467 43 48 0.14802 43 49 0.11469 45 48 -0.23685 16 Singlet-A 9.1046 136.18 0.0236 0.000 38 47 0.11615 38 48 -0.14994 38 49 -0.15388 39 46 -0.10176 39 47 0.27400 39 49 0.13699 40 48 -0.16820 42 47 -0.14822 42 49 0.14087 43 49 -0.14707 44 48 0.12696 44 49 0.23070 45 48 0.20106 45 49 0.18814 17 Singlet-A 9.1134 136.05 0.0049 0.000 36 46 0.31614 37 47 0.23952 42 47 -0.17711 42 49 0.11918 43 48 -0.27966 44 47 0.16039 44 48 -0.23864 45 49 -0.27690 18 Singlet-A 9.1230 135.90 0.0105 0.000 36 46 0.12718 37 49 -0.10827 38 49 0.19843 40 47 0.13932 40 48 0.15357 40 49 -0.23201 43 48 -0.11828 43 49 0.21632 44 48 0.32170 44 49 -0.13270 45 48 0.25878 19 Singlet-A 9.1287 135.82 0.0574 0.000 37 47 0.16506 39 48 -0.18724 40 47 -0.11217 40 49 0.19584 43 48 0.13830 43 49 0.12264 44 48 -0.19505 45 48 0.42176 45 49 0.19267 20 Singlet-A 9.1652 135.28 0.0210 0.000 36 46 0.20301 37 47 0.14561 37 48 0.11187 39 47 -0.19565 40 47 -0.13547 40 48 -0.11937 40 49 0.11820 42 48 -0.27635 43 49 -0.13758 44 48 0.40727 44 49 0.14518 PT4022.100S Sat Oct 1 09:07:25 2022 -19.12902 -19.12804 -19.12765 -19.12640 -19.12247 -19.11551 -19.11535 -19.11522 -19.11222 -1.02830 -1.02035 -1.01712 -1.01642 -1.00937 -1.00141 -0.99965 -0.99431 -0.98980 -0.54289 -0.53877 -0.53837 -0.53748 -0.53142 -0.52451 -0.52240 -0.52148 -0.51988 -0.44429 -0.42847 -0.41723 -0.40966 -0.40529 -0.38965 -0.38704 -0.38408 -0.36480 -0.32884 -0.32743 -0.32661 -0.32608 -0.32036 -0.31890 -0.31790 -0.31697 -0.31599 0.00501 0.04086 0.04833 0.05072 0.07224 0.09148 0.09451 0.10114 0.10577 0.11616 0.12291 0.13200 0.13917 0.14234 0.15190 0.15520 0.15736 0.16998 0.17277 0.18369 0.19000 0.20513 0.20726 0.20995 0.21173 0.21799 0.22853 0.23200 0.23817 0.24017 0.25366 0.25709 0.25920 0.26336 0.26948 0.27174 0.27620 0.28108 0.28941 0.29108 0.29405 0.29927 0.30040 0.30323 0.32637 0.34679 0.36720 0.42839 0.44552 0.45822 0.46010 0.47116 0.48677 0.49184 0.51346 0.53011 0.53156 0.54754 0.56128 0.56457 0.57593 0.58217 0.59077 0.60480 0.61064 0.62093 0.62780 0.64256 0.65335 0.66861 0.67619 0.67725 0.93735 0.93883 0.94990 0.96804 0.97896 0.98539 1.00078 1.00437 1.00575 1.01704 1.03176 1.03573 1.04583 1.04707 1.05838 1.06857 1.07558 1.07933 1.08134 1.09323 1.09746 1.11032 1.12010 1.12357 1.12947 1.14184 1.17147 1.22090 1.23293 1.24812 1.27998 1.28716 1.28919 1.30017 1.30729 1.31283 1.32839 1.33260 1.35595 1.36284 1.37245 1.38687 1.39671 1.41527 1.42782 1.44556 1.46031 1.47570 1.49320 1.49833 1.50668 1.53384 1.55408 1.56351 1.58222 1.59087 1.59883 1.62391 1.63778 1.64884 1.68905 1.69625 1.71043 1.72776 1.74260 1.75902 1.77489 1.79279 1.80912 1.81663 1.83731 1.84726 2.02285 2.04083 2.05207 2.05305 2.05772 2.18692 2.20856 2.24397 2.27553 2.30339 2.34637 2.34861 2.35650 2.37144 2.39836 2.41584 2.43066 2.46668 2.52620 2.54674 2.55125 2.57564 2.61381 2.67676 2.68305 2.69017 2.71130 2.72360 2.73997 2.76422 2.77495 2.80191 2.81797 2.83965 2.85110 2.86895 3.07060 3.07849 3.08182 3.08950 3.09632 3.10061 3.10708 3.11493 3.11764 3.12791 3.14351 3.16063 3.16268 3.16542 3.16850 3.18463 3.19027 3.20960 3.29797 3.30102 3.30656 3.32526 3.32851 3.34653 3.35736 3.37067 3.39837 3.67069 3.69793 3.69971 3.70753 3.72379 3.73526 3.75073 3.75787 3.76278 3.90485 3.91596 3.92003 3.92689 3.93515 3.93606 3.94280 3.95151 3.96061 5.00155 5.01257 5.01859 5.02179 5.03054 5.03789 5.04768 5.06524 5.07182 5.37243 5.38753 5.42262 5.43593 5.43984 5.46571 5.48021 5.48679 5.50639 5.65149 5.66015 5.67124 5.67745 5.67924 5.69326 5.71582 5.75356 5.76320 49.87929 49.91272 49.92051 49.92315 49.92425 49.93146 49.93652 49.95191 49.97647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.768422 0.406081 0.349667 0.359445 0.367024 0.417134 -0.737728 0.373495 -0.717026 0.363660 0.377997 0.368225 -0.737210 0.391777 -0.778578 0.399747 -0.748568 0.319448 -0.774506 0.352685 0.401644 -0.754082 0.410533 0.338613 -0.773909 0.381604 0.411250 -0.00000 0.2941 2.4571 1.6095 2.9520 -59.1783 -61.6809 -57.6411 -2.5149 -5.7551 0.3670 0.3218 -2.1808 1.8590 -2.5149 -5.7551 0.3670 26.2607 41.3959 21.3560 -11.7210 59.0944 24.5007 -7.5183 -54.7698 -19.9651 -5.2100 -1092.6604 -811.4177 -589.8796 80.8090 -129.2922 -68.3993 5.3211 9.2919 2.6882 -347.9543 -300.7130 -233.9995 -1.2325 10.0756 -21.2547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307192 RMSD=9.982e-10 PG=C01 [X(H18O9)] 0 1.4265459797 1.6236286006 1.0340164179 0 1.083903964 0.8677534534 1.571532376 0 2.0906260975 2.0645583473 1.5776808282 0 -3.0439060131 0.8198083731 2.1107515189 0 -2.1966334196 -0.6339418869 0.1892033471 0 1.5900684092 -2.2682708807 -0.7070237738 0 0.2517393095 -0.449469728 2.3701927727 0 -0.6648293565 -0.1282098348 2.2521857893 0 -1.0797637734 2.5103518729 0.1145113934 0 -1.0782910142 2.0328756625 -0.7395171346 0 0.3144018871 -1.2100324261 1.7569560074 0 -0.1790538283 2.3573787847 0.464609911 0 -1.9607723082 -1.1642843664 -0.5977653829 0 -1.5884950217 -0.5061600855 -1.2215183627 0 -2.2579982403 0.5520976486 1.6195948163 0 -1.941799221 1.3503674421 1.1319289806 0 2.3071792899 -2.0534570312 -1.3450289717 0 3.1288629755 -2.2255873033 -0.869119801 0 -0.7995977028 0.8439850228 -2.1402863029 0 -0.9585486312 1.0471699866 -3.0698939869 0 0.1823879258 0.7680576694 -2.0330767328 0 0.2165524051 -2.450705719 0.3959022904 0 -0.5966552961 -2.0553533616 -0.0095369867 0 -0.0209335675 -3.3530312084 0.6431400102 0 1.8439362197 0.6795733565 -1.5678963465 0 1.7886952284 1.0079496054 -0.646930614 0 2.0532215198 -0.2764084289 -1.4869518875 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4265,1.6236,1.034;1.0839,.8678,1.5715;2.0906,2.0646,1.5777;-3.0439,.8198,2.1108;-2.1966,-.6339,.1892;1.5901,-2.2683,-.707;.2517,-.4495,2.3702;-.6648,-.1282,2.2522;-1.0798,2.5104,.1145;-1.0783,2.0329,-.7395;.3144,-1.21,1.757;-.1791,2.3574,.4646;-1.9608,-1.1643,-.5978;-1.5885,-.5062,-1.2215;-2.258,.5521,1.6196;-1.9418,1.3504,1.1319;2.3072,-2.0535,-1.345;3.1289,-2.2256,-.8691;-.7996,.844,-2.1403;-.9585,1.0472,-3.0699;.1824,.7681,-2.0331;.2166,-2.4507,.3959;-.5967,-2.0554,-.0095;-.0209,-3.353,.6431;1.8439,.6796,-1.5679;1.7887,1.0079,-.6469;2.0532,-.2764,-1.487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.8368424110 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0260287644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988774 0.000000 0.964879 1.563927 0.000000 4.668022 4.163156 5.310084 0.000000 4.351754 3.863657 5.252653 2.554135 0.000000 4.266713 3.909305 4.923804 6.240978 4.220588 0.000000 2.731899 1.750838 3.214019 3.541137 3.284094 3.816861 0.000000 2.987763 2.124453 3.585488 2.564907 2.618795 4.292010 0.978382 0.000000 2.813069 3.082612 3.520081 3.271203 3.337598 5.535175 3.952410 3.421086 0.000000 3.096306 3.372469 3.925869 3.668679 3.037289 5.061725 4.195392 3.713695 0.978443 0.000000 3.128760 2.223445 3.729619 3.940007 3.015796 2.969577 0.979000 1.540937 4.299137 4.323011 0.000000 1.854876 2.244844 2.544822 3.644349 3.618629 5.089121 3.419829 3.099928 0.978391 1.537482 3.826236 0.000000 4.680715 4.255007 5.618881 3.527870 0.977862 3.720107 3.770271 3.297748 3.845317 3.319744 3.274633 4.087209 0.000000 4.325958 4.102498 5.289616 3.870457 1.541524 3.670559 4.036095 3.614225 3.338132 2.634262 3.603854 3.609627 0.980197 0.000000 3.881617 3.357121 4.604327 0.964653 1.859160 5.308036 2.804517 1.844228 2.736471 3.024867 3.121092 2.985806 2.819751 3.104846 0.000000 3.380829 3.095327 4.119371 1.566597 2.211596 5.380556 3.095856 2.252070 1.767430 2.171123 3.469402 2.136974 3.052159 3.018316 0.987438 0.000000 4.467251 4.305369 5.054422 6.988003 4.965201 0.983587 4.538775 5.047709 5.867708 5.340989 3.782174 5.376953 4.423171 4.193526 6.034795 5.981234 0.000000 4.619120 4.439301 5.046793 7.500476 5.658118 1.547897 4.682476 5.341689 6.411645 5.987608 3.981057 5.807299 5.206187 5.033297 6.551909 6.519453 0.965030 0.000000 3.954713 4.162420 4.864820 4.807164 3.092329 4.177425 4.808613 4.500793 2.817691 1.858302 4.544060 3.075861 2.785829 1.813666 4.043369 3.502633 4.321998 5.144992 0.000000 4.781533 5.074115 5.650885 5.589230 3.870492 4.803202 5.770552 5.458234 3.506570 2.533103 5.478489 3.849283 3.465026 2.495227 4.891316 4.325971 4.822243 5.679901 0.964738 0.000000 3.418624 3.716972 4.284840 5.251949 3.544556 3.599899 4.569022 4.459209 3.039860 2.205079 4.277221 2.982452 3.222918 2.327721 4.398197 3.855972 3.598485 4.358718 0.990734 1.566726 0.000000 4.297845 3.625821 5.029549 4.926211 3.027676 1.770953 2.811407 3.101066 5.135339 4.802947 1.844265 4.824821 2.717167 3.107331 4.078928 4.432649 2.749431 3.183161 4.280164 5.062385 4.032560 0.000000 4.326344 3.724059 5.168599 4.330267 2.149381 2.305121 2.993618 2.972191 4.592869 4.180725 2.159882 4.457736 1.732291 2.202872 3.494700 3.835530 3.196216 3.827185 3.603809 4.372917 3.559954 0.990955 0.000000 5.197608 4.460673 5.889170 5.357689 3.511862 2.365370 3.389356 3.661025 5.981624 5.660189 2.438335 5.715388 3.177016 3.746849 4.605209 5.103979 3.325931 3.671414 5.095952 5.833311 4.918013 0.965255 1.562501 0.000000 2.799179 3.235595 3.445823 6.119078 4.597709 3.081450 4.395267 4.641061 3.838003 3.325214 4.118826 3.322439 4.337830 3.647948 5.196366 4.697959 2.780957 3.252581 2.709785 3.200788 1.727705 4.037763 3.983064 4.962693 0.000000 1.826416 2.331944 2.481226 5.567247 4.390646 3.282786 3.686372 3.964280 3.326419 3.046089 3.587709 2.632208 4.333535 3.745410 4.660544 4.147069 3.182511 3.507304 2.992700 3.663282 2.135222 3.939725 3.934462 4.894608 0.979316 0.000000 3.218407 3.406319 3.856617 6.334498 4.582422 2.188679 4.260617 4.625031 4.488465 3.962048 3.797115 3.965915 4.206082 3.658598 5.378073 5.046298 1.800705 2.310415 3.133800 3.650798 2.211149 3.412633 3.516994 4.278436 0.981964 1.557301 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3841,-1.1554,2.0637;.3972,-.1667,2.0533;.4056,-1.4176,2.992;3.4608,1.5296,-.1982;1.2253,1.3195,-1.4156;-2.7399,.8362,-.0527;.5268,1.5585,1.7845;1.3053,1.5498,1.1918;2.2726,-1.5111,.0092;1.6393,-1.6103,-.73;-.2171,1.7885,1.1911;1.6997,-1.5001,.8023;.4254,1.2202,-1.9692;.2986,.2499,-2.0268;2.5547,1.2076,-.1208;2.6055,.2223,-.0805;-3.3737,.0854,-.0088;-3.8513,.206,.8211;.1692,-1.5519,-1.8653;.018,-2.1632,-2.5961;-.5144,-1.7596,-1.1789;-1.4396,2.0329,-.168;-.8073,1.7762,-.8866;-1.7051,2.9411,-.359;-1.5311,-1.987,.1993;-.9209,-1.7188,.9168;-2.2073,-1.2761,.1589; 0.8074699 0.6458911 0.5850052 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.50D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 560 560 560 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337821271550 -688.354603871429 -0.016782599879 -688.354674252149 -0.000070380719 -688.354686675659 -0.000012423510 -688.354693408749 -0.000006733090 -688.354693464293 -0.000000055543 -688.354693475159 -0.000000010867 -688.354693475570 -0.000000000410 -688.354693476 8 6.859064635927e+02 -2.851338611989e+03 8.652567292701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1153.200S Sat Oct 1 09:09:50 2022 -19.12864 -19.12769 -19.12734 -19.12610 -19.12233 -19.11547 -19.11529 -19.11519 -19.11208 -1.02736 -1.01941 -1.01619 -1.01552 -1.00836 -1.00038 -0.99867 -0.99329 -0.98878 -0.54180 -0.53769 -0.53732 -0.53639 -0.53035 -0.52353 -0.52142 -0.52049 -0.51886 -0.44438 -0.42854 -0.41726 -0.40970 -0.40553 -0.38982 -0.38716 -0.38426 -0.36505 -0.32904 -0.32767 -0.32685 -0.32629 -0.32061 -0.31915 -0.31815 -0.31720 -0.31621 0.00401 0.03929 0.04651 0.04869 0.07035 0.09006 0.09297 0.10013 0.10500 0.11505 0.12179 0.13122 0.13726 0.14018 0.15016 0.15378 0.15587 0.16848 0.17130 0.18140 0.18796 0.20191 0.20452 0.20694 0.20866 0.21442 0.22291 0.22782 0.23418 0.23666 0.24910 0.25531 0.25607 0.25819 0.26734 0.26871 0.27392 0.27622 0.28413 0.28666 0.28809 0.29598 0.29655 0.29904 0.32077 0.33584 0.35210 0.39467 0.41511 0.43697 0.44637 0.45221 0.46048 0.47040 0.49276 0.49965 0.50256 0.50738 0.51067 0.51867 0.53066 0.54363 0.54472 0.55349 0.55736 0.56643 0.57157 0.57902 0.58280 0.59277 0.59648 0.61807 0.63475 0.65129 0.65747 0.66370 0.66964 0.68052 0.69154 0.69406 0.70224 0.70930 0.71913 0.74086 0.75876 0.77830 0.79086 0.80515 0.81621 0.83420 0.83771 0.85136 0.85338 0.85806 0.85961 0.86953 0.88013 0.88296 0.89046 0.89832 0.90109 0.90935 0.91329 0.92116 0.93357 0.94119 0.94238 0.94901 0.95763 0.96825 0.97638 0.98486 0.99443 0.99689 1.00377 1.00780 1.02051 1.03059 1.03614 1.03986 1.05227 1.05452 1.06342 1.07406 1.08310 1.08790 1.09177 1.10271 1.11181 1.11834 1.11938 1.12536 1.13450 1.14727 1.16793 1.18106 1.19095 1.19556 1.20972 1.22004 1.22831 1.23452 1.25043 1.25364 1.25934 1.27205 1.28724 1.29465 1.29879 1.31694 1.33946 1.34541 1.36381 1.37544 1.39220 1.40291 1.40809 1.41511 1.42762 1.43598 1.43686 1.46200 1.48367 1.49121 1.50262 1.52066 1.52500 1.53356 1.54179 1.54688 1.55593 1.58040 1.58331 1.58578 1.60031 1.61074 1.64881 1.65748 1.70263 1.71791 1.72655 1.73849 1.76256 1.78245 1.80559 1.82238 1.87079 1.88139 1.91867 1.93603 2.00948 2.02989 2.06429 2.09525 2.11182 2.15442 2.16381 2.19709 2.20737 2.22590 2.23564 2.26257 2.27203 2.30879 2.33128 2.34115 2.35787 2.70811 2.71800 2.72242 2.72880 2.74022 2.75665 2.75701 2.76690 2.80177 2.81488 2.83372 2.87085 2.88493 2.89665 2.93081 2.98267 3.00034 3.04442 3.07623 3.10913 3.12729 3.16003 3.17936 3.18592 3.19588 3.20443 3.22307 3.23794 3.24671 3.26893 3.29156 3.30916 3.32321 3.33205 3.33652 3.35411 3.36933 3.37856 3.38288 3.40265 3.40685 3.42124 3.42531 3.43213 3.44678 3.44929 3.46315 3.47341 3.48257 3.49505 3.49777 3.50789 3.51887 3.52773 3.53143 3.55155 3.55403 3.56473 3.58103 3.59409 3.60852 3.62725 3.63098 3.79079 3.81561 3.83308 3.84056 3.85281 3.92077 3.94579 3.96821 3.97644 4.01583 4.03213 4.04573 4.05419 4.05701 4.11226 4.14541 4.14886 4.17236 4.17688 4.18840 4.20069 4.20230 4.21565 4.24389 4.25578 4.28264 4.28992 4.32659 4.33966 4.34331 4.35449 4.36743 4.37670 4.38269 4.38937 4.41051 4.63465 4.63948 4.64883 4.65105 4.66114 4.73554 4.74207 4.75957 4.79624 4.84406 4.85287 4.85553 4.87082 4.87604 4.88775 4.89536 4.91187 4.92717 5.03592 5.04173 5.04637 5.05025 5.06262 5.12296 5.15682 5.16809 5.17392 5.18982 5.20780 5.21213 5.22404 5.23215 5.24213 5.26698 5.26957 5.27847 5.28803 5.29169 5.30501 5.31338 5.32365 5.33633 5.34981 5.35091 5.35943 5.37719 5.39316 5.39466 5.39917 5.40407 5.41461 5.42864 5.43556 5.44645 5.45508 5.45863 5.47110 5.47189 5.48191 5.52177 5.54094 5.54527 5.56684 5.57264 5.57818 5.58282 5.59267 5.59664 5.59935 5.60727 5.61126 5.61744 5.63746 5.67176 5.67422 5.69389 5.71854 5.73326 5.75395 5.75625 5.76810 5.79125 5.81147 5.83394 5.87088 5.89423 5.90735 5.93834 5.95193 5.95944 6.94097 6.94294 6.95596 6.96536 6.97077 6.99897 7.00402 7.00686 7.01637 7.02753 7.04059 7.05854 7.06557 7.07318 7.11320 7.11578 7.12701 7.19206 14.36289 14.37173 14.37478 14.38038 14.38229 14.38541 14.39181 14.39682 14.39869 14.40174 14.40699 14.41088 14.41952 14.42365 14.43420 14.44094 14.45086 14.45226 14.46331 14.47713 14.47956 14.48402 14.48781 14.50249 14.51195 14.51547 14.52240 14.66717 14.67030 14.67549 14.67872 14.68415 14.69140 14.70047 14.70280 14.71136 15.05041 15.05982 15.06418 15.06638 15.06866 15.07500 15.08352 15.08557 15.09026 50.00716 50.02707 50.03396 50.03844 50.04019 50.07021 50.07902 50.09109 50.10643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.766165 0.467709 0.313812 0.321295 0.392531 0.494995 -0.822671 0.394769 -0.796293 0.389770 0.417970 0.395547 -0.833105 0.427747 -0.746993 0.440881 -0.806435 0.295952 -0.779498 0.314774 0.478579 -0.790734 0.493206 0.297042 -0.878030 0.426722 0.456623 -0.00000 0.2913 2.3676 1.5204 2.8288 -58.4799 -60.8780 -56.9883 -2.3770 -5.4466 0.3902 0.3022 -2.0959 1.7938 -2.3770 -5.4466 0.3902 25.8016 40.1768 20.8722 -11.3970 56.8731 23.4155 -7.3070 -53.2604 -19.5684 -5.2430 -1081.5366 -805.3990 -583.1837 80.5915 -124.7387 -66.1363 4.7338 9.8625 2.9222 -343.4716 -300.1676 -230.6095 -0.6912 9.9401 -21.1237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546935 RMSD=7.769e-09 Dipole=-0.0060711,-0.5036098,0.9924473 Quadrupole=3.1391228,-0.4349868,-2.704136,-1.8857555,2.7765144,-1.3381054 PG=C01 [X(H18O9)] 0 1.4265459797 1.6236286006 1.0340164179 0 1.083903964 0.8677534534 1.571532376 0 2.0906260975 2.0645583473 1.5776808282 0 -3.0439060131 0.8198083731 2.1107515189 0 -2.1966334196 -0.6339418869 0.1892033471 0 1.5900684092 -2.2682708807 -0.7070237738 0 0.2517393095 -0.449469728 2.3701927727 0 -0.6648293565 -0.1282098348 2.2521857893 0 -1.0797637734 2.5103518729 0.1145113934 0 -1.0782910142 2.0328756625 -0.7395171346 0 0.3144018871 -1.2100324261 1.7569560074 0 -0.1790538283 2.3573787847 0.464609911 0 -1.9607723082 -1.1642843664 -0.5977653829 0 -1.5884950217 -0.5061600855 -1.2215183627 0 -2.2579982403 0.5520976486 1.6195948163 0 -1.941799221 1.3503674421 1.1319289806 0 2.3071792899 -2.0534570312 -1.3450289717 0 3.1288629755 -2.2255873033 -0.869119801 0 -0.7995977028 0.8439850228 -2.1402863029 0 -0.9585486312 1.0471699866 -3.0698939869 0 0.1823879258 0.7680576694 -2.0330767328 0 0.2165524051 -2.450705719 0.3959022904 0 -0.5966552961 -2.0553533616 -0.0095369867 0 -0.0209335675 -3.3530312084 0.6431400102 0 1.8439362197 0.6795733565 -1.5678963465 0 1.7886952284 1.0079496054 -0.646930614 0 2.0532215198 -0.2764084289 -1.4869518875